# generated using pymatgen data_MoW48S95 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 19.14455100 _cell_length_b 22.10622300 _cell_length_c 14.20054100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoW48S95 _chemical_formula_sum 'Mo1 W48 S95' _cell_volume 6009.86369232 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mo Mo1 1 0.083334 0.791166 0.371549 1 W W2 1 0.002177 0.751014 0.510883 1 W W3 1 0.083333 0.872850 0.510764 1 W W4 1 0.000023 0.500015 0.500490 1 W W5 1 0.083333 0.624743 0.505206 1 W W6 1 0.164490 0.751014 0.510884 1 W W7 1 0.250155 0.875123 0.505065 1 W W8 1 0.000045 0.249777 0.498488 1 W W9 1 0.083333 0.374910 0.499015 1 W W10 1 0.166643 0.500015 0.500491 1 W W11 1 0.249250 0.625664 0.501704 1 W W12 1 0.332256 0.750257 0.501487 1 W W13 1 0.416593 0.874960 0.500291 1 W W14 1 0.000310 -0.000886 0.502070 1 W W15 1 0.083333 0.124554 0.499540 1 W W16 1 0.166622 0.249777 0.498488 1 W W17 1 0.249931 0.374958 0.498413 1 W W18 1 0.333055 0.500284 0.498541 1 W W19 1 0.416287 0.625265 0.498752 1 W W20 1 0.499724 0.750086 0.498480 1 W W21 1 0.583333 0.874977 0.498834 1 W W22 1 0.166357 -0.000886 0.502070 1 W W23 1 0.249847 0.124648 0.499087 1 W W24 1 0.333236 0.249911 0.497989 1 W W25 1 0.416544 0.375136 0.497564 1 W W26 1 0.499889 0.500219 0.497532 1 W W27 1 0.583333 0.625202 0.497748 1 W W28 1 0.666943 0.750086 0.498480 1 W W29 1 0.750074 0.874960 0.500291 1 W W30 1 0.333270 -0.000064 0.500577 1 W W31 1 0.416622 0.124991 0.498547 1 W W32 1 0.499962 0.250086 0.497594 1 W W33 1 0.583333 0.375156 0.497266 1 W W34 1 0.666777 0.500219 0.497532 1 W W35 1 0.750379 0.625265 0.498751 1 W W36 1 0.834410 0.750257 0.501487 1 W W37 1 0.916512 0.875123 0.505065 1 W W38 1 0.499964 -0.000034 0.499115 1 W W39 1 0.583333 0.125046 0.498271 1 W W40 1 0.666704 0.250086 0.497594 1 W W41 1 0.750123 0.375136 0.497564 1 W W42 1 0.833612 0.500284 0.498541 1 W W43 1 0.917417 0.625665 0.501704 1 W W44 1 0.666703 -0.000034 0.499115 1 W W45 1 0.750045 0.124991 0.498547 1 W W46 1 0.833430 0.249911 0.497989 1 W W47 1 0.916736 0.374958 0.498413 1 W W48 1 0.833397 -0.000064 0.500577 1 W W49 1 0.916819 0.124648 0.499087 1 S S50 1 0.164654 0.912266 0.394566 1 S S51 1 0.083333 0.542813 0.391392 1 S S52 1 0.163028 0.670364 0.394496 1 S S53 1 0.244278 0.792557 0.394341 1 S S54 1 0.332110 0.916115 0.391262 1 S S55 1 0.083333 0.291650 0.387922 1 S S56 1 0.166426 0.417187 0.388549 1 S S57 1 0.248935 0.542954 0.389491 1 S S58 1 0.331678 0.667482 0.389883 1 S S59 1 0.414969 0.791781 0.389294 1 S S60 1 0.499514 0.916482 0.388620 1 S S61 1 0.083333 0.040139 0.390464 1 S S62 1 0.166446 0.166019 0.388284 1 S S63 1 0.249718 0.291581 0.387539 1 S S64 1 0.332823 0.417055 0.387430 1 S S65 1 0.416029 0.542175 0.387504 1 S S66 1 0.499440 0.666956 0.387533 1 S S67 1 0.583333 0.791786 0.387826 1 S S68 1 0.667153 0.916482 0.388620 1 S S69 1 0.249129 0.040311 0.389832 1 S S70 1 0.332960 0.166183 0.387789 1 S S71 1 0.416403 0.291637 0.386956 1 S S72 1 0.499794 0.416891 0.386695 1 S S73 1 0.583333 0.541986 0.386850 1 S S74 1 0.667227 0.666956 0.387533 1 S S75 1 0.751698 0.791781 0.389294 1 S S76 1 0.834557 0.916115 0.391262 1 S S77 1 0.416145 0.041211 0.388659 1 S S78 1 0.499882 0.166416 0.387368 1 S S79 1 0.583333 0.291661 0.386697 1 S S80 1 0.666872 0.416891 0.386695 1 S S81 1 0.750638 0.542175 0.387504 1 S S82 1 0.834989 0.667482 0.389883 1 S S83 1 0.922389 0.792557 0.394340 1 S S84 1 0.002012 0.912266 0.394566 1 S S85 1 0.583333 0.041367 0.388141 1 S S86 1 0.666785 0.166416 0.387368 1 S S87 1 0.750263 0.291637 0.386956 1 S S88 1 0.833843 0.417055 0.387430 1 S S89 1 0.917732 0.542954 0.389491 1 S S90 1 0.003639 0.670364 0.394496 1 S S91 1 0.750522 0.041211 0.388659 1 S S92 1 0.833707 0.166183 0.387789 1 S S93 1 0.916949 0.291581 0.387539 1 S S94 1 0.000241 0.417187 0.388549 1 S S95 1 0.917537 0.040311 0.389832 1 S S96 1 0.000221 0.166019 0.388284 1 S S97 1 0.083333 0.791638 0.624217 1 S S98 1 0.168202 0.917652 0.616745 1 S S99 1 0.083333 0.539921 0.612949 1 S S100 1 0.167023 0.664875 0.616709 1 S S101 1 0.251931 0.792277 0.616550 1 S S102 1 0.335014 0.917410 0.612820 1 S S103 1 0.083333 0.291359 0.609316 1 S S104 1 0.166910 0.416025 0.609994 1 S S105 1 0.250528 0.541446 0.610716 1 S S106 1 0.333719 0.666559 0.611094 1 S S107 1 0.417118 0.791348 0.610473 1 S S108 1 0.500492 0.916708 0.610074 1 S S109 1 0.083333 0.041910 0.611764 1 S S110 1 0.166724 0.166687 0.609703 1 S S111 1 0.250115 0.291513 0.608964 1 S S112 1 0.333500 0.416634 0.608782 1 S S113 1 0.416845 0.541644 0.608872 1 S S114 1 0.500151 0.666639 0.608892 1 S S115 1 0.583333 0.791473 0.609093 1 S S116 1 0.666174 0.916708 0.610074 1 S S117 1 0.250050 0.042047 0.611070 1 S S118 1 0.333377 0.166819 0.609160 1 S S119 1 0.416711 0.291810 0.608348 1 S S120 1 0.500046 0.416776 0.608071 1 S S121 1 0.583333 0.541754 0.608208 1 S S122 1 0.666516 0.666639 0.608892 1 S S123 1 0.749549 0.791348 0.610473 1 S S124 1 0.831653 0.917410 0.612820 1 S S125 1 0.417096 0.042142 0.610094 1 S S126 1 0.500065 0.167021 0.608794 1 S S127 1 0.583333 0.291899 0.608120 1 S S128 1 0.666621 0.416776 0.608071 1 S S129 1 0.749822 0.541644 0.608872 1 S S130 1 0.832948 0.666559 0.611094 1 S S131 1 0.914736 0.792277 0.616550 1 S S132 1 -0.001536 0.917652 0.616745 1 S S133 1 0.583333 0.041943 0.609474 1 S S134 1 0.666602 0.167021 0.608794 1 S S135 1 0.749956 0.291810 0.608348 1 S S136 1 0.833167 0.416634 0.608782 1 S S137 1 0.916138 0.541446 0.610715 1 S S138 1 -0.000356 0.664875 0.616709 1 S S139 1 0.749571 0.042142 0.610094 1 S S140 1 0.833290 0.166819 0.609160 1 S S141 1 0.916551 0.291513 0.608964 1 S S142 1 -0.000244 0.416025 0.609994 1 S S143 1 0.916617 0.042047 0.611070 1 S S144 1 -0.000057 0.166687 0.609703 1